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NCID-ZINC01581343

 MMsINC code: MMs02238737
Type: Neutral
Formula: C14H22ClN5
SMILES:   Clc1nc(NC(CC(C)(C)C)(C)C)c2c(n1)n(nc2)C
InChI:   InChI=1/C14H22ClN5/c1-13(2,3)8-14(4,5)19-10-9-7-16-20(6)11(9)18-12(15)17-10/h7H,8H2,1-6H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.818 g/mol  logS: -5.40178  SlogP: 4.0026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119192  Sterimol/B1: 2.42391  Sterimol/B2: 3.34129  Sterimol/B3: 4.24258
  Sterimol/B4: 7.82285  Sterimol/L: 13.8134 
 
 Surface and Volume Properties
  Accessible surface: 510.858  Positive charged surface: 328.139  Negative charged surface: 178.211  Volume: 283.625
  Hydrophobic surface: 390.458  Hydrophilic surface: 120.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.